(2S)-4-[(5-cyano-2-methylphenyl)sulfonylamino]-2-hydroxybutanoic acid

C12H14N2O5S — CID 104934150

IUPAC(2S)-4-[(5-cyano-2-methylphenyl)sulfonylamino]-2-hydroxybutanoic acid
SMILESCc1ccc(C#N)cc1S(=O)(=O)NCC[C@H](O)C(=O)O
InChIInChI=1S/C12H14N2O5S/c1-8-2-3-9(7-13)6-11(8)20(18,19)14-5-4-10(15)12(16)17/h2-3,6,10,14-15H,4-5H2,1H3,(H,16,17)/t10-/m0/s1
InChIKeySGGXAFSERXPUEV-JTQLQIEISA-N
MW298.32 g/mol
LogP-0.02
Rot. Bonds6

About (2S)-4-[(5-cyano-2-methylphenyl)sulfonylamino]-2-hydroxybutanoic acid

(2S)-4-[(5-cyano-2-methylphenyl)sulfonylamino]-2-hydroxybutanoic acid (PubChem CID 104934150) has the molecular formula C12H14N2O5S and a molecular weight of 298.32 g/mol. Its IUPAC name is (2S)-4-[(5-cyano-2-methylphenyl)sulfonylamino]-2-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-4-[(5-cyano-2-methylphenyl)sulfonylamino]-2-hydroxybutanoic acid
PubChem CID104934150
Molecular FormulaC12H14N2O5S
Molecular Weight298.32 g/mol
Exact Mass298.06
IUPAC Name(2S)-4-[(5-cyano-2-methylphenyl)sulfonylamino]-2-hydroxybutanoic acid
SMILESCc1ccc(C#N)cc1S(=O)(=O)NCC[C@H](O)C(=O)O
InChIInChI=1S/C12H14N2O5S/c1-8-2-3-9(7-13)6-11(8)20(18,19)14-5-4-10(15)12(16)17/h2-3,6,10,14-15H,4-5H2,1H3,(H,16,17)/t10-/m0/s1
InChIKeySGGXAFSERXPUEV-JTQLQIEISA-N
XLogP-0.02
TPSA127.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(5-cyano-2-methylphenyl)sulfonylamino]pentanoic acid
CID 104935465
5-cyano-N-(3,3-dimethylbutyl)-2-methylbenzenesulfonamide
CID 115628616
5-cyano-N-(2-hydroxy-4,4-dimethylpentyl)-2-methylbenzenesulfonamide
CID 103835529
5-cyano-N-[(2S)-3-(dimethylamino)-2-hydroxypropyl]-2-methylbenzenesulfonamide
CID 97071040
5-cyano-2-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 114616340
N-(4-aminobutyl)-5-cyano-2-methylbenzenesulfonamide;hydrochloride
CID 120583646
5-cyano-2-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]benzenesulfonamide
CID 106035216
5-cyano-2-methyl-N-[2-methyl-3-(methylamino)propyl]benzenesulfonamide
CID 115302942
5-cyano-N-[(2-hydroxyphenyl)methyl]-2-methylbenzenesulfonamide
CID 115753827
(2S)-2-hydroxy-4-[(2,4,6-trimethylphenyl)sulfonylamino]butanoic acid
CID 104933998
5-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylbenzenesulfonamide
CID 107848116
N-(1-chloropropan-2-yl)-5-cyano-2-methylbenzenesulfonamide
CID 106442039

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(5-cyano-2-methylphenyl)sulfonylamino]-2-hydroxybutanoic acid?
The IUPAC name of (2S)-4-[(5-cyano-2-methylphenyl)sulfonylamino]-2-hydroxybutanoic acid (CID 104934150) is (2S)-4-[(5-cyano-2-methylphenyl)sulfonylamino]-2-hydroxybutanoic acid.
What is the SMILES notation for (2S)-4-[(5-cyano-2-methylphenyl)sulfonylamino]-2-hydroxybutanoic acid?
The canonical SMILES for (2S)-4-[(5-cyano-2-methylphenyl)sulfonylamino]-2-hydroxybutanoic acid is Cc1ccc(C#N)cc1S(=O)(=O)NCC[C@H](O)C(=O)O.
What is the InChIKey of (2S)-4-[(5-cyano-2-methylphenyl)sulfonylamino]-2-hydroxybutanoic acid?
The InChIKey is SGGXAFSERXPUEV-JTQLQIEISA-N. The full InChI is InChI=1S/C12H14N2O5S/c1-8-2-3-9(7-13)6-11(8)20(18,19)14-5-4-10(15)12(16)17/h2-3,6,10,14-15H,4-5H2,1H3,(H,16,17)/t10-/m0/s1.
What are the key properties of (2S)-4-[(5-cyano-2-methylphenyl)sulfonylamino]-2-hydroxybutanoic acid?
(2S)-4-[(5-cyano-2-methylphenyl)sulfonylamino]-2-hydroxybutanoic acid has a molecular weight of 298.32 g/mol, XLogP of -0.02, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(5-cyano-2-methylphenyl)sulfonylamino]-2-hydroxybutanoic acid is sourced from PubChem (CID 104934150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).